6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene
C50H30N10O2 — CID 122694695
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene
SMILESCc1cc2ncn3c2c2nc(oc12)-n1ccc2ccc4ccn(c4c21)-c1nc2c(o1)c(C)cc1ncn(c12)-c1ccc(cc1)-n1ccc2ccc4ccn(c4c21)-c1ccc-3cc1
InChIInChI=1S/C50H30N10O2/c1-27-23-37-45-39-47(27)61-49(53-39)57-21-17-31-5-6-32-18-22-58(44(32)43(31)57)50-54-40-46-38(24-28(2)48(40)62-50)52-26-60(46)36-13-9-34(10-14-36)56-20-16-30-4-3-29-15-19-55(41(29)42(30)56)33-7-11-35(12-8-33)59(45)25-51-37/h3-26H,1-2H3
InChIKeyUTVKJGGGAKHSHR-UHFFFAOYSA-N
MW802.86 g/mol
LogP11.35
Rot. Bonds
About 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene
6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene (PubChem CID 122694695) has the molecular formula C50H30N10O2 and a molecular weight of 802.86 g/mol. Its IUPAC name is 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene.
Molecular Properties
| Compound Name | 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene |
|---|---|
| PubChem CID | 122694695 |
| Molecular Formula | C50H30N10O2 |
| Molecular Weight | 802.86 g/mol |
| Exact Mass | 802.26 |
| IUPAC Name | 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene |
| SMILES | Cc1cc2ncn3c2c2nc(oc12)-n1ccc2ccc4ccn(c4c21)-c1nc2c(o1)c(C)cc1ncn(c12)-c1ccc(cc1)-n1ccc2ccc4ccn(c4c21)-c1ccc-3cc1 |
| InChI | InChI=1S/C50H30N10O2/c1-27-23-37-45-39-47(27)61-49(53-39)57-21-17-31-5-6-32-18-22-58(44(32)43(31)57)50-54-40-46-38(24-28(2)48(40)62-50)52-26-60(46)36-13-9-34(10-14-36)56-20-16-30-4-3-29-15-19-55(41(29)42(30)56)33-7-11-35(12-8-33)59(45)25-51-37/h3-26H,1-2H3 |
| InChIKey | UTVKJGGGAKHSHR-UHFFFAOYSA-N |
| XLogP | 11.35 |
| TPSA | 107.42 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | |
| Heavy Atoms | 62 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 802.86 |
| LogP ≤ 5 | 11.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene?
The IUPAC name of 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene (CID 122694695) is 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene.
What is the SMILES notation for 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene?
The canonical SMILES for 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene is Cc1cc2ncn3c2c2nc(oc12)-n1ccc2ccc4ccn(c4c21)-c1nc2c(o1)c(C)cc1ncn(c12)-c1ccc(cc1)-n1ccc2ccc4ccn(c4c21)-c1ccc-3cc1.
What is the InChIKey of 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene?
The InChIKey is UTVKJGGGAKHSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N10O2/c1-27-23-37-45-39-47(27)61-49(53-39)57-21-17-31-5-6-32-18-22-58(44(32)43(31)57)50-54-40-46-38(24-28(2)48(40)62-50)52-26-60(46)36-13-9-34(10-14-36)56-20-16-30-4-3-29-15-19-55(41(29)42(30)56)33-7-11-35(12-8-33)59(45)25-51-37/h3-26H,1-2H3.
What are the key properties of 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene?
6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene has a molecular weight of 802.86 g/mol, XLogP of 11.35, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene is sourced from PubChem (CID 122694695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 122694695 — identifiers, structure, computed properties (public domain)
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